BDBM50014491 2-{4-[(2-Difluoromethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL102506

SMILES: OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)C(F)F)C(O)=O

InChI Key: InChIKey=DQLSOZZEWXTSGQ-IBGZPJMESA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50014491   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidylate synthase (Mus musculus)	BDBM50014491 (2-{4-[(2-Difluoromethyl-4-oxo-3,4-dihydro-quinazol...) Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)C(F)F)C(O)=O Show InChI InChI=1S/C25H22F2N4O6/c1-2-11-31(13-14-3-8-18-17(12-14)24(35)30-22(28-18)21(26)27)16-6-4-15(5-7-16)23(34)29-19(25(36)37)9-10-20(32)33/h1,3-8,12,19,21H,9-11,13H2,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Concentration required for in vitro inhibition of thymidylate synthase				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair